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Tb2ErTm3

Alexandria ALEX

Alex-ID: agm003409276 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2ErTm3
Alex-ID
agm003409276
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
369.08
ų
Cell a
11.3598
Å
Cell b
6.1257
Å
Cell c
6.1257
Å
α angle
120.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErTm3
Tb
4.00 · 33.3%
Er
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-54.3477
eV
Raw total energy
-54.3477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.7530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_727_spg193

Decomposition

Tb5Er ErTm5

Computed at

2022-02-23 01:10:23.849957

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003409276).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003409276
data_agm003409276
_cell_length_a     11.35975
_cell_length_b     6.12570
_cell_length_c     6.12570
_cell_angle_alpha  120.02146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.07742
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.71964 0.16712 0.50070 1.00000
  Tb2 Tb 0.21964 0.49930 0.83288 1.00000
  Tb3 Tb 0.21964 0.83288 0.49930 1.00000
  Tb4 Tb 0.71964 0.50070 0.16712 1.00000
  Er1 Er 0.71967 0.83349 0.83349 1.00000
  Er2 Er 0.21967 0.16651 0.16651 1.00000
  Tm1 Tm 0.46964 0.16642 0.83382 1.00000
  Tm2 Tm 0.96964 0.16618 0.83358 1.00000
  Tm3 Tm 0.46964 0.50011 0.50011 1.00000
  Tm4 Tm 0.96964 0.49989 0.49989 1.00000
  Tm5 Tm 0.96964 0.83358 0.16618 1.00000
  Tm6 Tm 0.46964 0.83382 0.16642 1.00000
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